(1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol

C9H14O5 — CID 98453372

IUPAC(1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
SMILESCC1(C)O[C@@H]2[C@H](O)[C@@H]3OC[C@H](O3)[C@@H]2O1
InChIInChI=1S/C9H14O5/c1-9(2)13-6-4-3-11-8(12-4)5(10)7(6)14-9/h4-8,10H,3H2,1-2H3/t4-,5-,6-,7+,8+/m0/s1
InChIKeyIQSQTOWMVAKJTC-QYYLWSOASA-N
MW202.21 g/mol
LogP-0.38
Rot. Bonds

About (1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol

(1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol (PubChem CID 98453372) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol.

Molecular Properties

Compound Name(1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
PubChem CID98453372
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
SMILESCC1(C)O[C@@H]2[C@H](O)[C@@H]3OC[C@H](O3)[C@@H]2O1
InChIInChI=1S/C9H14O5/c1-9(2)13-6-4-3-11-8(12-4)5(10)7(6)14-9/h4-8,10H,3H2,1-2H3/t4-,5-,6-,7+,8+/m0/s1
InChIKeyIQSQTOWMVAKJTC-QYYLWSOASA-N
XLogP-0.38
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
CID 10465447
7-methoxy-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane
CID 533685
(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134854494
(3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 124744801
2,2-dimethyl-5-[(2R)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135037394
(3aR,5R,6S,6aS)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11888642
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
1-[(1R,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]pyrrolidine-2,5-dione
CID 101157560
(6R,7S,7aR)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 55250433
[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
CID 23327283
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 59119744

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol?
The IUPAC name of (1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol (CID 98453372) is (1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol.
What is the SMILES notation for (1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol?
The canonical SMILES for (1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol is CC1(C)O[C@@H]2[C@H](O)[C@@H]3OC[C@H](O3)[C@@H]2O1.
What is the InChIKey of (1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol?
The InChIKey is IQSQTOWMVAKJTC-QYYLWSOASA-N. The full InChI is InChI=1S/C9H14O5/c1-9(2)13-6-4-3-11-8(12-4)5(10)7(6)14-9/h4-8,10H,3H2,1-2H3/t4-,5-,6-,7+,8+/m0/s1.
What are the key properties of (1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol?
(1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol has a molecular weight of 202.21 g/mol, XLogP of -0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol is sourced from PubChem (CID 98453372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).